4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide

C14H17NO3S — CID 115650461

IUPAC4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H17NO3S/c1-4-6-13(5-2)15-19(17,18)14-9-7-12(8-10-14)11(3)16/h1,7-10,13,15H,5-6H2,2-3H3
InChIKeyYOKBMQNZNJTYAK-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.97
Rot. Bonds6

About 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide

4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide (PubChem CID 115650461) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
PubChem CID115650461
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H17NO3S/c1-4-6-13(5-2)15-19(17,18)14-9-7-12(8-10-14)11(3)16/h1,7-10,13,15H,5-6H2,2-3H3
InChIKeyYOKBMQNZNJTYAK-UHFFFAOYSA-N
XLogP1.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650571
4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
CID 115650539
diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
CID 5224259
N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide
CID 82164437
4-acetyl-N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994023
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
N-hex-5-yn-3-yl-5-methylthiophene-2-sulfonamide
CID 115650486
N-[5-(hex-5-yn-3-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 113477608
4-methyl-N-undec-1-yn-4-ylbenzenesulfonamide
CID 78142014

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide?
The IUPAC name of 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide (CID 115650461) is 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide is C#CCC(CC)NS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide?
The InChIKey is YOKBMQNZNJTYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-4-6-13(5-2)15-19(17,18)14-9-7-12(8-10-14)11(3)16/h1,7-10,13,15H,5-6H2,2-3H3.
What are the key properties of 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide?
4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 115650461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).